SchNet: A continuous-filter convolutional neural network for modeling quantum interactions

26 June 2017

Kristof T. Schütt

Pieter-Jan Kindermans

Huziel Enoc Sauceda Felix

Papers citing "SchNet: A continuous-filter convolutional neural network for modeling quantum interactions"

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Title
Toward Explainable AI for Regression Models S. Letzgus Patrick Wagner Jonas Lederer Wojciech Samek Klaus-Robert Muller G. Montavon XAI 30 63 0 21 Dec 2021
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Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 42 35 0 08 Nov 2021
Constructing Neural Network-Based Models for Simulating Dynamical Systems Christian Møldrup Legaard Thomas Schranz G. Schweiger Ján Drgovna Basak Falay C. Gomes Alexandros Iosifidis M. Abkar P. Larsen PINN AI4CE 28 93 0 02 Nov 2021
Roto-translated Local Coordinate Frames For Interacting Dynamical Systems Miltiadis Kofinas N. S. Nagaraja E. Gavves AI4CE 19 32 0 28 Oct 2021
SE(3) Equivariant Graph Neural Networks with Complete Local Frames Weitao Du He Zhang Yuanqi Du Qi Meng Wei-Neng Chen Bin Shao Tie-Yan Liu 56 79 0 26 Oct 2021
FlexConv: Continuous Kernel Convolutions with Differentiable Kernel Sizes David W. Romero Robert-Jan Bruintjes Jakub M. Tomczak Erik J. Bekkers Mark Hoogendoorn J. C. V. Gemert 80 82 0 15 Oct 2021
Relative Molecule Self-Attention Transformer Lukasz Maziarka Dawid Majchrowski Tomasz Danel Piotr Gaiñski Jacek Tabor Igor T. Podolak Pawel M. Morkisz Stanislaw Jastrzebski MedIm 34 34 0 12 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 30 203 0 08 Oct 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 120 302 0 07 Oct 2021
Geometric and Physical Quantities Improve E(3) Equivariant Message Passing Johannes Brandstetter Rob D. Hesselink Elise van der Pol Erik J. Bekkers Max Welling 17 229 0 06 Oct 2021
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 32 249 0 03 Oct 2021
Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments Viktor Zaverkin David Holzmüller Ingo Steinwart Johannes Kastner 18 19 0 20 Sep 2021
Nonlinearities in Steerable SO(2)-Equivariant CNNs Daniel Franzen Michael Wand 36 3 0 14 Sep 2021
Heterogeneous relational message passing networks for molecular dynamics simulations Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang-Yu Hsieh B. Gu W. Duan 16 25 0 02 Sep 2021
Learn2Hop: Learned Optimization on Rough Landscapes Amil Merchant Luke Metz S. Schoenholz E. D. Cubuk 17 16 0 20 Jul 2021
Physics-Guided Deep Learning for Dynamical Systems: A Survey Rui Wang Rose Yu AI4CE PINN 39 64 0 02 Jul 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 24 272 0 17 Jun 2021
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond Jonathan Godwin Michael Schaarschmidt Alex Gaunt Alvaro Sanchez-Gonzalez Yulia Rubanova Petar Velivcković J. Kirkpatrick Peter W. Battaglia 39 60 0 15 Jun 2021
NG+ : A Multi-Step Matrix-Product Natural Gradient Method for Deep Learning Minghan Yang Dong Xu Qiwen Cui Zaiwen Wen Pengxiang Xu 13 4 0 14 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 21 99 0 09 Jun 2021
Integrating Expert ODEs into Neural ODEs: Pharmacology and Disease Progression Zhaozhi Qian W. Zame L. Fleuren Paul Elbers M. Schaar OOD 19 53 0 05 Jun 2021
SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural Networks Chaoyang He Emir Ceyani Keshav Balasubramanian M. Annavaram Salman Avestimehr FedML 19 50 0 04 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 24 434 0 02 Jun 2021
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting Stephan Thaler J. Zavadlav 20 66 0 02 Jun 2021
Protein sequence-to-structure learning: Is this the end(-to-end revolution)? É. Laine Stephan Eismann A. Elofsson Sergei Grudinin OOD 3DV 23 34 0 16 May 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 34 78 0 15 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 212 0 09 May 2021
DIG: A Turnkey Library for Diving into Graph Deep Learning Research Meng Liu Youzhi Luo Limei Wang Yaochen Xie Haonan Yuan ... Haoran Liu Cong Fu Bora Oztekin Xuan Zhang Shuiwang Ji GNN 24 118 0 23 Mar 2021
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations Weihua Hu Muhammed Shuaibi Abhishek Das Siddharth Goyal Anuroop Sriram J. Leskovec Devi Parikh C. L. Zitnick GNN AI4CE 44 67 0 02 Mar 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 19 115 0 20 Feb 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 30 978 0 19 Feb 2021
A Universal Framework for Featurization of Atomistic Systems Xiangyun Lei A. Medford AI4CE 21 19 0 04 Feb 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 203 1,238 0 08 Jan 2021
Symmetry-adapted graph neural networks for constructing molecular dynamics force fields Zun Wang Chong Wang Sibo Zhao Shiqiao Du Yong Xu B. Gu W. Duan AI4CE 27 14 0 08 Jan 2021
Twin Neural Network Regression S. J. Wetzel Kevin Ryczko R. Melko Isaac Tamblyn UQCV 17 11 0 29 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 17 49 0 15 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 36 100 0 02 Dec 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 19 23 0 24 Nov 2020
Spherical convolutions on molecular graphs for protein model quality assessment Ilia Igashov Nikita Pavlichenko Sergei Grudinin 24 14 0 16 Nov 2020
Probabilistic Numeric Convolutional Neural Networks Marc Finzi Roberto Bondesan Max Welling BDL AI4TS 26 13 0 21 Oct 2020
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 229 503 0 20 Oct 2020
End-to-End Differentiable Molecular Mechanics Force Field Construction Yuanqing Wang Josh Fass Benjamin Kaminow John E. Herr Dominic Rufa Ivy Zhang Iván Pulido Mike Henry J. Chodera 19 23 0 02 Oct 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 29 62 0 26 Sep 2020
DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory Yixiao Chen Linfeng Zhang Han Wang E. Weinan 11 72 0 01 Aug 2020